Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL324856

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL324856
Phase Preclinical
Structure Type MOL
InChI Key QMKXLHIRXIYHRA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
7.08
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F3NO4
MW 463.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.31

Activity Summary

Ki 4 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 Ki 7.85 7.645 14.0 2
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 Ki 7.42 7.24 38.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha Ki = 14.0 nM 7.85 Binding affinity towards human peroxisome proliferator activated receptor alpha ... 12951090
Peroxisome proliferator-activated receptor alpha Ki = 36.0 nM 7.44 Binding affinity towards peroxisome proliferator activated receptor alpha (PPAR ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 38.0 nM 7.42 Binding affinity towards human peroxisome proliferator activated receptor gamma ... 12951090
Peroxisome proliferator-activated receptor gamma Ki = 87.0 nM 7.06 Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR ... 12951090

Literature References

PubMed DOI Target Context # Activities
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor alpha 2
12951090 10.1016/s0960-894x(03)00702-9 Peroxisome proliferator-activated receptor gamma 2
12951090 10.1016/s0960-894x(03)00702-9 Mus musculus 2

Data from ChEMBL 36 via Core Engine